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Ho5Si3_193

Solved Structure

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Energy-R2 Fit

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Run Summary

FormulaHo5Si3
Crystal Systemhexagonal
Input SG193
Solved SG193
R20.9992
Chi20.0183
Rwp/Wr2.8396
Statusaccepted
Valid Structures58
Candidates151
Total Time42m 55.5s
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Search Details

Phase 1 SGs150
Phase 2 Pairs59
Refined Structures31
Refine Failures0
Reached maximum structure limit and Stop further generation.
Log Preview

ID  3-3: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.304, -2.129, 0.126, 0.072
ID  4-4: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.304, -2.129, 0.126, 0.072

[Pair 3/59] vol=193.5 Å³, spg=47, dims=   4.203     7.276     6.327: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID  5-3: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.367, -3.435, 0.043, 0.050
ID  6-4: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.366, -3.435, 0.043, 0.088
ID  7-5: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.367, -3.435, 0.043, 0.005
ID  8-8: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.367, -3.435, 0.043, 0.050
ID  9-11: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.366, -3.435, 0.043, 0.088

[Pair 4/59] vol=193.5 Å³, spg=47, dims=   7.276     4.203     6.327: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 10-3: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.396, -4.204, 0.081, 0.080
ID 11-4: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.396, -4.204, 0.081, 0.069
ID 12-5: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.397, -4.204, 0.081, 0.057
ID 13-8: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.396, -4.204, 0.081, 0.080
ID 14-11: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.396, -4.204, 0.081, 0.069

[Pair 5/59] vol=193.5 Å³, spg=47, dims=   6.327     4.203     7.276: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 15-1: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.057 65.259,  0.561,  9.660, -27.2, 10.5s [best-energy-ok]
ID 16-3: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.094 65.271,  0.561,  9.664, -27.2, 3.8s
ID 17-4: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.099 65.273,  0.561,  9.664, -27.2, 4.0s
ID 18-5: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.057 65.259,  0.561,  9.660, -27.2, 4.1s
ID 19-6: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.038 65.250,  0.562,  9.657, -27.2, 4.0s [best-energy-ok]
ID 20-8: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.094 65.271,  0.561,  9.664, -27.2, 3.8s
ID 21-9: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.087 65.226,  0.562,  9.650, -27.2, 4.2s [best-energy-ok]
ID 22-11: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.098 65.273,  0.561,  9.664, -27.2, 4.2s
ID 23-12: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.094 65.271,  0.561,  9.664, -27.2, 3.8s
ID 24-13: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.035, 0.100 65.272,  0.561,  9.664, -27.2, 3.9s
ID 25-14: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.786, -4.891, 0.034, 0.058 65.234,  0.562,  9.653, -27.2, 7.2s
Metrics: Wr=65.2260, R2=0.5619, Chi2=9.6504, score=-27.1777, accepted=False, E=-4.8911, dE=0.0001

Final refinement results: Wr=65.2260, R2=0.5619, Chi2=9.6504
Best structure saved to 0510/cifs/Match_Ho5Si3_47.cif

[Pair 6/59] vol=193.5 Å³, spg=47, dims=   4.203     6.327     7.276: 1 WP choices.
WP #1: spg=47, count=1, dof=2, n_wps=6, wyckoff=[['2s', '1h', '1c', '1a'], ['2r', '1f']]
ID 26-1: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.773, -4.337, 0.007, 0.048
ID 27-3: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.089
ID 28-4: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.077
ID 29-5: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.773, -4.337, 0.007, 0.048
ID 30-6: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.021
ID 31-8: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.089
ID 32-9: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.056
ID 33-11: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.082
ID 34-12: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.774, -4.337, 0.007, 0.089
ID 35-13: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.773, -4.337, 0.007, 0.005
ID 36-14: *  8   5   47 Pmmm           7.80 2s 1h 1c 1a 2r 1f ,  vol=193.5 Å³ 0.773, -4.337, 0.007, 0.071

[Pair 7/59] vol=386.8 Å³, spg=194, dims=   8.401     6.327: 1 WP choices.
WP #1: spg=194, count=1, dof=3, n_wps=4, wyckoff=[['6h', '4f'], ['4f', '2a']]
ID 37-21: * 16   5  194 P63/mmc        7.80 6h 4f 4f 2a ,  vol=386.8 Å³ nan, -0.889, 0.000, 0.000

[Pair 8/59] vol=386.8 Å³, spg=190, dims=   8.401     6.327: 1 WP choices.
WP #1: spg=190, count=3, dof=3, n_wps=4, wyckoff=[['6h', '2d', '2b'], ['6g']]
ID 38-1: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.840, -5.382, 0.013, 0.340 52.114,  0.720,  6.161, -21.0, 4.8s [best-energy-ok]
ID 39-2: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.848, -5.386, 0.013, 0.095 52.250,  0.719,  6.193, -21.1, 4.8s
ID 40-4: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.845, -5.385, 0.012, 0.069 53.449,  0.706,  6.480, -21.6, 4.7s
ID 41-5: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.859, -5.380, 0.015, 0.303 52.136,  0.720,  6.166, -21.0, 4.6s
ID 42-6: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.845, -5.386, 0.012, 0.132 53.616,  0.704,  6.521, -21.7, 4.3s
ID 43-8: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.850, -5.386, 0.013, 0.083 52.397,  0.717,  6.228, -21.1, 5.8s
ID 44-12: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.850, -5.386, 0.013, 0.094 52.428,  0.717,  6.235, -21.1, 4.9s
ID 45-17: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.845, -5.385, 0.012, 0.097 52.048,  0.721,  6.145, -21.0, 5.8s [best-energy-ok]
ID 46-18: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.845, -5.386, 0.012, 0.065 53.389,  0.706,  6.466, -21.6, 4.8s
ID 47-19: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.845, -5.385, 0.012, 0.069 53.449,  0.706,  6.480, -21.6, 4.5s
ID 48-20: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.846, -5.386, 0.012, 0.077 52.230,  0.719,  6.188, -21.1, 5.6s
ID 49-22: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.846, -5.386, 0.013, 0.102 53.697,  0.703,  6.540, -21.7, 3.6s
ID 50-23: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.846, -5.386, 0.013, 0.102 53.238,  0.708,  6.429, -21.5, 4.9s
ID 51-24: * 16   5  190 P-62c          7.80 6h 2d 2b 6g ,  vol=386.8 Å³ 0.849, -5.386, 0.012, 0.093 52.226,  0.719,  6.187, -21.0, 5.4s
Metrics: Wr=52.0478, R2=0.7210, Chi2=6.1448, score=-20.9665, accepted=False, E=-5.3854, dE=0.0004

Final refinement results: Wr=52.0478, R2=0.7210, Chi2=6.1448
Best structure saved to 0510/cifs/Match_Ho5Si3_190.cif

[Pair 9/59] vol=386.8 Å³, spg=193, dims=   8.401     6.327: 2 WP choices.
WP #1: spg=193, count=1, dof=2, n_wps=3, wyckoff=[['6g', '4d'], ['6g']]
ID 52-3: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.987, -5.565, 0.001, 0.081  2.840,  0.999,  0.018, 0.4, 3.4s [best-energy-ok]
ID 53-6: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.990, -5.565, 0.001, 0.085  2.844,  0.999,  0.018, 0.4, 3.0s
ID 54-8: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.990, -5.565, 0.000, 0.150  2.840,  0.999,  0.018, 0.4, 3.4s [best-energy-ok]
ID 55-12: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.987, -5.565, 0.001, 0.083  2.841,  0.999,  0.018, 0.4, 3.2s
ID 56-13: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.987, -5.565, 0.001, 0.065  2.842,  0.999,  0.018, 0.4, 3.1s
ID 57-14: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.292, 7.963, 0.005, 0.160
ID 58-15: * 16   4  193 P63/mcm        7.80 6g 4d 6g ,  vol=386.8 Å³ 0.989, -5.564, 0.000, 0.226  2.840,  0.999,  0.018, 0.4, 10.0s [best-energy-ok]
Metrics: Wr=2.8396, R2=0.9992, Chi2=0.0183, score=0.3593, accepted=True, E=-5.5638, dE=0.0013
Early stop: excellent solution found.

Final refinement results: Wr=2.8396, R2=0.9992, Chi2=0.0183
Best structure saved to 0510/cifs/Match_Ho5Si3_193.cif
Accepted solution: spg=193, Wr=2.8396, R2=0.9992, Chi2=0.0183, score=0.3593, E=-5.5638, dE=0.0013, 
Good fit found early: spg=193, R2=0.9992, Chi2=0.0183, dE_global=0.0013. Stopping search after pair 9/59 and 1 WP candidate(s).
Reached maximum structure limit and Stop further generation.
Timing breakdown:
  1) SPG + cell inference: 12m 58.8s
  2) Structure inference: 29m 56.6s
  Total: 42m 55.5s
Best solution: spg=193, Wr=2.8396, R2=0.9992, Chi2=0.0183, score=0.3593, E=-5.5638, dE=0.0013, 
Return best result in spg=193.
Best inferred-SG score observed: 0.3593